Compound Detail
CHEMBL3651516
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N#Cc1ncc(C(=O)NCC(F)(F)F)c(N2CC[C@H](S(=O)(=O)c3ccc(-n4ccnc4)cc3Cl)C2)n1
Basic Information
| ChEMBL ID | CHEMBL3651516 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXTQSQJOBBJWIN-AWEZNQCLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
539.9
MW (Da)
2.53
ALogP
9
HBA
1
HBD
133.9
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 1.2 | nM | 8.92 | Enzyme Inhbition Assay: Enzyme activity is measured by observing the increase in... | - |
Data from ChEMBL 36 via Core Engine